/15H2O/15-agua/water CONF2

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF2_orca
O	2.287215	2.957169	0.062855
H	-1.466987	3.294361	0.356921
H	-0.090132	3.191423	1.946349
O	3.486276	-0.777000	-0.162934
H	4.433427	-0.869885	-0.305776
O	2.468642	0.970348	-1.946630
H	2.479841	1.751592	-1.364159
H	3.167118	-0.166568	-0.874143
H	1.543488	0.652604	-1.879783
O	-2.317514	2.947366	-0.007182
H	-2.954743	3.662835	0.076868
O	-0.072676	3.776062	1.181062
H	0.761975	3.541032	0.720968
O	-2.479366	0.928024	-1.925204
H	-2.445595	1.703612	-1.334764
H	-2.913061	0.238529	-1.386502
O	-1.993678	-3.225997	-0.129684
H	-1.415186	-3.107830	-0.908396
H	-1.378959	-3.110969	0.616980
O	-2.567924	0.790889	1.761799
H	-2.560956	1.600871	1.216268
H	-2.953665	0.116129	1.168524
O	-3.464625	-1.002476	-0.153149
H	-4.390315	-1.264197	-0.158644
H	-2.939667	-1.844105	-0.143193
O	2.031011	-3.135405	-0.200026
H	2.571895	-2.320126	-0.205853
H	1.419686	-3.037938	-0.952982
O	-0.019277	-0.043149	-1.432658
H	-0.889424	0.351519	-1.688227
H	-0.002488	-0.006748	-0.447910
O	0.142202	-2.666352	1.643971
H	0.386220	-3.028379	2.501632
H	0.888510	-2.883162	1.028193
O	0.004293	0.032926	1.307943
H	0.031866	-0.927089	1.513282
H	-0.904720	0.332983	1.547485
O	-0.048686	-2.641092	-2.014916
H	-0.051899	-1.663891	-1.852051
H	-0.066810	-2.750833	-2.970638
O	2.536523	0.967030	1.827664
H	2.982845	0.325479	1.242845
H	2.445761	2.267134	0.757466
H	1.595951	0.695390	1.781339
H	2.993759	3.601906	0.170451

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H45	0.962532
O1	H43	0.991852
H2	O10	0.988116
H3	O12	0.963209
O4	H8	0.990105
O4	H5	0.962355
O6	H7	0.974546
O6	H9	0.980479
O10	H11	0.961780
O12	H13	0.981615
O14	H15	0.975344
O14	H16	0.976573
O17	H19	0.973970
O17	H18	0.977246
O20	H21	0.976588
O20	H22	0.977790
O23	H24	0.961993
O23	H25	0.991978
O26	H27	0.978401
O26	H28	0.974762
O29	H31	0.985564
O29	H30	0.989057
O32	H33	0.962388
O32	H34	0.991547
O35	H36	0.982117
O35	H37	0.986772
O38	H40	0.962173
O38	H39	0.990685
O41	H42	0.976117
O41	H44	0.980107

Solvation input


CPCM Dielectric	-0.09108476Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.34980536	Eh
Nuclear Repulsion	1469.49491398	Eh
Electronic Energy	-2613.84471935	Eh
One Electron Energy	-4509.25663464	Eh
Two Electron Energy	1895.41191529	Eh
Potential Energy	-2281.43291306	Eh
Kinetic Energy	1137.08310770	Eh
Virial Ratio	2.00639065

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.24380	0.05317	0.29697
y	0.49026	0.11197	0.60223
z	0.45508	0.01535	0.47043
μ [Debye]			2.08392

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34980536	Eh
Dispersion correction	-0.02097592	Eh
Final Single Point Energy	-1144.2208306	Eh
CPCM Dielectric	-0.09108476	Eh
Nuclear Repulsion	1469.49491398	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF2_orca
O	2.287938	2.960643	0.065337
H	-1.466274	3.295895	0.357818
H	-0.089756	3.194447	1.947560
O	3.485945	-0.776098	-0.161863
H	4.433139	-0.868353	-0.305288
O	2.468460	0.972474	-1.944812
H	2.477005	1.753132	-1.361639
H	3.166081	-0.166787	-0.873680
H	1.543989	0.652326	-1.879183
O	-2.316137	2.948354	-0.008166
H	-2.954453	3.662916	0.077141
O	-0.072550	3.778432	1.182136
H	0.758389	3.537922	0.718415
O	-2.480076	0.927216	-1.925937
H	-2.444521	1.702720	-1.335424
H	-2.913201	0.238763	-1.385544
O	-1.995267	-3.227220	-0.128976
H	-1.416949	-3.109256	-0.907826
H	-1.379912	-3.111409	0.616891
O	-2.566944	0.791522	1.761760
H	-2.560246	1.600882	1.215614
H	-2.953779	0.117430	1.168484
O	-3.464611	-1.001989	-0.152220
H	-4.390205	-1.263929	-0.157366
H	-2.939782	-1.843611	-0.143737
O	2.031883	-3.136240	-0.200701
H	2.570775	-2.319624	-0.206267
H	1.419814	-3.037266	-0.952931
O	-0.018674	-0.044593	-1.434696
H	-0.888621	0.350584	-1.689366
H	-0.002504	-0.008625	-0.449951
O	0.142316	-2.667395	1.643984
H	0.385774	-3.030836	2.501017
H	0.888576	-2.883757	1.028310
O	0.003434	0.031298	1.306922
H	0.032629	-0.928368	1.513282
H	-0.904772	0.332191	1.548129
O	-0.049404	-2.642889	-2.015173
H	-0.052123	-1.665589	-1.853088
H	-0.067941	-2.753066	-2.970813
O	2.535252	0.967635	1.829330
H	2.984701	0.329879	1.242908
H	2.451250	2.265316	0.754077
H	1.596154	0.694600	1.777172
H	2.995347	3.604342	0.173807

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H45	0.962570
O1	H43	0.992226
H2	O10	0.988431
H3	O12	0.962917
O4	H8	0.990079
O4	H5	0.962423
O6	H7	0.974469
O6	H9	0.980535
O10	H11	0.961937
O12	H13	0.981500
O14	H15	0.975385
O14	H16	0.976519
O17	H19	0.973854
O17	H18	0.977228
O20	H21	0.976414
O20	H22	0.977762
O23	H24	0.961958
O23	H25	0.991890
O26	H27	0.978416
O26	H28	0.974820
O29	H31	0.985534
O29	H30	0.988853
O32	H33	0.962220
O32	H34	0.991348
O35	H36	0.982036
O35	H37	0.986689
O38	H40	0.962149
O38	H39	0.990653
O41	H42	0.976027
O41	H44	0.979374

Solvation input


CPCM Dielectric	-0.09124953Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.34972591	Eh
Nuclear Repulsion	1469.25264211	Eh
Electronic Energy	-2613.60236802	Eh
One Electron Energy	-4508.74808402	Eh
Two Electron Energy	1895.14571600	Eh
Potential Energy	-2281.43339982	Eh
Kinetic Energy	1137.08367391	Eh
Virial Ratio	2.00639008

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.24592	0.05286	0.29879
y	0.48324	0.11065	0.59389
z	0.44504	0.01555	0.46059
μ [Debye]			2.05576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34972591	Eh
Dispersion correction	-0.02097137	Eh
Final Single Point Energy	-1144.22080831	Eh
CPCM Dielectric	-0.09124953	Eh
Nuclear Repulsion	1469.25264211	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF2_orca
O	2.289366	2.962736	0.064835
H	-1.464546	3.295339	0.356212
H	-0.089669	3.196580	1.947471
O	3.485670	-0.775805	-0.162381
H	4.433182	-0.866993	-0.304725
O	2.467261	0.973843	-1.943922
H	2.478480	1.754249	-1.360574
H	3.166927	-0.164372	-0.872761
H	1.542321	0.655507	-1.876515
O	-2.315288	2.948597	-0.009214
H	-2.952628	3.664104	0.076788
O	-0.073488	3.779361	1.181361
H	0.760912	3.543829	0.721533
O	-2.480204	0.926335	-1.926819
H	-2.445737	1.701503	-1.335841
H	-2.913120	0.238026	-1.386101
O	-1.997577	-3.228736	-0.128534
H	-1.419206	-3.110835	-0.907290
H	-1.381451	-3.113949	0.616744
O	-2.565770	0.792137	1.762133
H	-2.559200	1.601086	1.215606
H	-2.952567	0.118625	1.168170
O	-3.464522	-1.001142	-0.151693
H	-4.390104	-1.263068	-0.156210
H	-2.940154	-1.842891	-0.141037
O	2.032314	-3.137076	-0.201529
H	2.570120	-2.319753	-0.207886
H	1.420665	-3.037524	-0.954098
O	-0.017985	-0.046996	-1.436471
H	-0.887717	0.348301	-1.690775
H	-0.002751	-0.010664	-0.451765
O	0.142089	-2.669205	1.643874
H	0.385813	-3.032887	2.500593
H	0.888020	-2.885398	1.028154
O	0.003611	0.029594	1.306817
H	0.032495	-0.930154	1.512415
H	-0.904159	0.332205	1.547407
O	-0.050142	-2.645666	-2.015664
H	-0.053087	-1.668353	-1.853962
H	-0.068996	-2.755836	-2.971286
O	2.535780	0.968242	1.828029
H	2.984033	0.329497	1.242114
H	2.446148	2.271947	0.759746
H	1.597374	0.694299	1.777525
H	2.997617	3.605375	0.174941

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H45	0.962667
O1	H43	0.992306
H2	O10	0.988700
H3	O12	0.962715
O4	H8	0.989994
O4	H5	0.962474
O6	H7	0.974399
O6	H9	0.980508
O10	H11	0.962055
O12	H13	0.981397
O14	H15	0.975361
O14	H16	0.976505
O17	H19	0.973769
O17	H18	0.977177
O20	H21	0.976286
O20	H22	0.977764
O23	H24	0.961940
O23	H25	0.991775
O26	H27	0.978413
O26	H28	0.974877
O29	H31	0.985494
O29	H30	0.988617
O32	H33	0.962098
O32	H34	0.991092
O35	H36	0.981948
O35	H37	0.986663
O38	H40	0.962136
O38	H39	0.990604
O41	H42	0.975819
O41	H44	0.978878

Solvation input


CPCM Dielectric	-0.09126584Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.34973589	Eh
Nuclear Repulsion	1469.01064463	Eh
Electronic Energy	-2613.36038052	Eh
One Electron Energy	-4508.26757428	Eh
Two Electron Energy	1894.90719376	Eh
Potential Energy	-2281.43621809	Eh
Kinetic Energy	1137.08648220	Eh
Virial Ratio	2.00638760

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.24703	0.05204	0.29907
y	0.49555	0.11078	0.60633
z	0.46025	0.01765	0.47790
μ [Debye]			2.10444

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34973589	Eh
Dispersion correction	-0.02096257	Eh
Final Single Point Energy	-1144.22087063	Eh
CPCM Dielectric	-0.09126584	Eh
Nuclear Repulsion	1469.01064463	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF2_orca
O	2.289235	2.965202	0.066895
H	-1.464087	3.297934	0.357099
H	-0.090488	3.197520	1.948021
O	3.485616	-0.774511	-0.161881
H	4.432897	-0.865931	-0.305443
O	2.467153	0.976132	-1.942324
H	2.475370	1.756884	-1.359387
H	3.166044	-0.163839	-0.872498
H	1.542783	0.655451	-1.877128
O	-2.313320	2.949341	-0.010061
H	-2.952181	3.663525	0.074997
O	-0.073430	3.781733	1.182853
H	0.760238	3.545211	0.722274
O	-2.480189	0.925631	-1.927118
H	-2.444507	1.700977	-1.336504
H	-2.913319	0.237990	-1.385620
O	-1.999332	-3.229894	-0.128121
H	-1.420648	-3.112922	-0.906709
H	-1.383341	-3.114833	0.617247
O	-2.564677	0.793326	1.762542
H	-2.557724	1.601753	1.215142
H	-2.951424	0.119291	1.169044
O	-3.464516	-1.000434	-0.150002
H	-4.390267	-1.261835	-0.155296
H	-2.940851	-1.842586	-0.142090
O	2.032793	-3.137523	-0.202125
H	2.570581	-2.320187	-0.208708
H	1.421472	-3.038343	-0.955026
O	-0.017339	-0.048465	-1.437812
H	-0.887162	0.346540	-1.692035
H	-0.002382	-0.012282	-0.453160
O	0.141812	-2.670873	1.643509
H	0.385635	-3.034301	2.500397
H	0.887564	-2.887447	1.027881
O	0.003829	0.028297	1.305949
H	0.033231	-0.931346	1.511837
H	-0.904013	0.330780	1.546381
O	-0.050934	-2.647903	-2.015741
H	-0.053400	-1.670536	-1.854637
H	-0.069546	-2.758488	-2.971341
O	2.535930	0.969276	1.827945
H	2.983000	0.328189	1.243609
H	2.450140	2.272153	0.758304
H	1.596781	0.696964	1.777714
H	2.997096	3.608384	0.176521

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H45	0.962688
O1	H43	0.992096
H2	O10	0.988696
H3	O12	0.962849
O4	H8	0.989961
O4	H5	0.962449
O6	H7	0.974401
O6	H9	0.980585
O10	H11	0.961996
O12	H13	0.981365
O14	H15	0.975325
O14	H16	0.976561
O17	H19	0.973785
O17	H18	0.977117
O20	H21	0.976345
O20	H22	0.977822
O23	H24	0.961963
O23	H25	0.991720
O26	H27	0.978416
O26	H28	0.974890
O29	H31	0.985430
O29	H30	0.988560
O32	H33	0.962178
O32	H34	0.990983
O35	H36	0.981921
O35	H37	0.986651
O38	H40	0.962157
O38	H39	0.990559
O41	H42	0.975865
O41	H44	0.979121

Solvation input


CPCM Dielectric	-0.09123799Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.34962867	Eh
Nuclear Repulsion	1468.78739541	Eh
Electronic Energy	-2613.13702408	Eh
One Electron Energy	-4507.82176035	Eh
Two Electron Energy	1894.68473626	Eh
Potential Energy	-2281.43403761	Eh
Kinetic Energy	1137.08440894	Eh
Virial Ratio	2.00638934

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.24324	0.05158	0.29482
y	0.48776	0.10908	0.59684
z	0.45103	0.01700	0.46804
μ [Debye]			2.06840

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34962867	Eh
Dispersion correction	-0.0209552	Eh
Final Single Point Energy	-1144.22080391	Eh
CPCM Dielectric	-0.09123799	Eh
Nuclear Repulsion	1468.78739541	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF2_orca
O	2.289961	2.968823	0.070091
H	-1.462104	3.298498	0.356371
H	-0.090315	3.203522	1.950458
O	3.484289	-0.772623	-0.161582
H	4.431658	-0.863720	-0.304714
O	2.466025	0.979715	-1.941099
H	2.475175	1.759439	-1.356725
H	3.164976	-0.161857	-0.872230
H	1.541860	0.658399	-1.875702
O	-2.311132	2.950361	-0.011768
H	-2.949932	3.664343	0.074501
O	-0.073684	3.785611	1.183444
H	0.758356	3.545912	0.721594
O	-2.480322	0.924573	-1.928335
H	-2.443283	1.700032	-1.338045
H	-2.912648	0.237149	-1.385834
O	-2.002282	-3.231995	-0.127409
H	-1.424591	-3.114760	-0.906583
H	-1.385308	-3.117790	0.617268
O	-2.562442	0.794592	1.762165
H	-2.554978	1.603543	1.215406
H	-2.951389	0.121639	1.168783
O	-3.464592	-0.999487	-0.149192
H	-4.390528	-1.260364	-0.153036
H	-2.941752	-1.842003	-0.138125
O	2.034366	-3.139222	-0.203712
H	2.570521	-2.320850	-0.209709
H	1.421696	-3.040251	-0.955536
O	-0.016910	-0.051332	-1.440288
H	-0.886365	0.344673	-1.693930
H	-0.001866	-0.015947	-0.455722
O	0.141645	-2.674234	1.642591
H	0.385140	-3.038408	2.499356
H	0.888171	-2.889194	1.027521
O	0.003881	0.025207	1.303595
H	0.032641	-0.934095	1.510809
H	-0.903028	0.329191	1.545441
O	-0.052380	-2.652066	-2.015954
H	-0.054141	-1.674599	-1.856004
H	-0.071165	-2.763524	-2.971472
O	2.535046	0.970868	1.830061
H	2.985944	0.335487	1.242050
H	2.450827	2.274028	0.759591
H	1.596864	0.695355	1.775880
H	2.998201	3.611351	0.181085

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H45	0.962687
O1	H43	0.991982
H2	O10	0.988724
H3	O12	0.963024
O4	H8	0.989958
O4	H5	0.962441
O6	H7	0.974447
O6	H9	0.980613
O10	H11	0.961914
O12	H13	0.981352
O14	H15	0.975270
O14	H16	0.976609
O17	H19	0.973778
O17	H18	0.977028
O20	H21	0.976423
O20	H22	0.977879
O23	H24	0.961992
O23	H25	0.991624
O26	H27	0.978382
O26	H28	0.974884
O29	H31	0.985317
O29	H30	0.988487
O32	H33	0.962268
O32	H34	0.990868
O35	H36	0.981848
O35	H37	0.986600
O38	H40	0.962180
O38	H39	0.990469
O41	H42	0.976102
O41	H44	0.979300

Solvation input


CPCM Dielectric	-0.09137558Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.34957429	Eh
Nuclear Repulsion	1468.39098583	Eh
Electronic Energy	-2612.74056012	Eh
One Electron Energy	-4507.02307197	Eh
Two Electron Energy	1894.28251185	Eh
Potential Energy	-2281.43146765	Eh
Kinetic Energy	1137.08189337	Eh
Virial Ratio	2.00639152

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.24613	0.05015	0.29628
y	0.48911	0.10806	0.59717
z	0.45574	0.01822	0.47396
μ [Debye]			2.07905

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34957429	Eh
Dispersion correction	-0.02094351	Eh
Final Single Point Energy	-1144.22082227	Eh
CPCM Dielectric	-0.09137558	Eh
Nuclear Repulsion	1468.39098583	Eh

JOB |

Atomic coordinates [Å]

45
/15H2O/15-agua/water CONF2_orca
O	2.289961	2.968823	0.070091
H	-1.462104	3.298498	0.356371
H	-0.090315	3.203522	1.950458
O	3.484289	-0.772623	-0.161582
H	4.431658	-0.863720	-0.304714
O	2.466025	0.979715	-1.941099
H	2.475175	1.759439	-1.356725
H	3.164976	-0.161857	-0.872230
H	1.541860	0.658399	-1.875702
O	-2.311132	2.950361	-0.011768
H	-2.949932	3.664343	0.074501
O	-0.073684	3.785611	1.183444
H	0.758356	3.545912	0.721594
O	-2.480322	0.924573	-1.928335
H	-2.443283	1.700032	-1.338045
H	-2.912648	0.237149	-1.385834
O	-2.002282	-3.231995	-0.127409
H	-1.424591	-3.114760	-0.906583
H	-1.385308	-3.117790	0.617268
O	-2.562442	0.794592	1.762165
H	-2.554978	1.603543	1.215406
H	-2.951389	0.121639	1.168783
O	-3.464592	-0.999487	-0.149192
H	-4.390528	-1.260364	-0.153036
H	-2.941752	-1.842003	-0.138125
O	2.034366	-3.139222	-0.203712
H	2.570521	-2.320850	-0.209709
H	1.421696	-3.040251	-0.955536
O	-0.016910	-0.051332	-1.440288
H	-0.886365	0.344673	-1.693930
H	-0.001866	-0.015947	-0.455722
O	0.141645	-2.674234	1.642591
H	0.385140	-3.038408	2.499356
H	0.888171	-2.889194	1.027521
O	0.003881	0.025207	1.303595
H	0.032641	-0.934095	1.510809
H	-0.903028	0.329191	1.545441
O	-0.052380	-2.652066	-2.015954
H	-0.054141	-1.674599	-1.856004
H	-0.071165	-2.763524	-2.971472
O	2.535046	0.970868	1.830061
H	2.985944	0.335487	1.242050
H	2.450827	2.274028	0.759591
H	1.596864	0.695355	1.775880
H	2.998201	3.611351	0.181085

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H45	0.962687
O1	H43	0.991982
H2	O10	0.988724
H3	O12	0.963024
O4	H8	0.989958
O4	H5	0.962441
O6	H7	0.974447
O6	H9	0.980613
O10	H11	0.961914
O12	H13	0.981352
O14	H15	0.975270
O14	H16	0.976609
O17	H19	0.973778
O17	H18	0.977028
O20	H21	0.976423
O20	H22	0.977879
O23	H24	0.961992
O23	H25	0.991624
O26	H27	0.978382
O26	H28	0.974884
O29	H31	0.985317
O29	H30	0.988487
O32	H33	0.962268
O32	H34	0.990868
O35	H36	0.981848
O35	H37	0.986600
O38	H40	0.962180
O38	H39	0.990469
O41	H42	0.976102
O41	H44	0.979300

Solvation input


CPCM Dielectric	-0.09134922Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1144.34960912	Eh
Nuclear Repulsion	1468.39098583	Eh
Electronic Energy	-2612.74059495	Eh
One Electron Energy	-4507.02413682	Eh
Two Electron Energy	1894.28354186	Eh
Potential Energy	-2281.43259509	Eh
Kinetic Energy	1137.08298597	Eh
Virial Ratio	2.00639058

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.24613	0.04967	0.29580
y	0.48911	0.10759	0.59670
z	0.45574	0.01820	0.47394
μ [Debye]			2.07770

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1144.34960912	Eh
Dispersion correction	-0.02094351	Eh
Final Single Point Energy	-1144.2208571	Eh
CPCM Dielectric	-0.09134922	Eh
Nuclear Repulsion	1468.39098583	Eh

Report data

This HTML file

Title:	/15H2O/15-agua/water CONF2_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496757
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H30O15
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances